MMsINC Database Search


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MMsINC code: MMs00597592

Type: Neutral
Formula: C₁₄H₁₂ClNO

SMILES:

Clc1cc(NC(=O)Cc2ccccc2)ccc1

InChI:

InChI=1/C14H12ClNO/c15-12-7-4-8-13(10-12)16-14(17)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.545 kcal/mol

Physical Properties
Molecular Weight: 245.709 g/mol	logS: -4.15063	SlogP: 3.52117	Reactive groups: 0

Topological Properties
Globularity: 0.0840293	Sterimol/B1: 3.37397	Sterimol/B2: 3.49965	Sterimol/B3: 4.1673
Sterimol/B4: 4.6079	Sterimol/L: 15.1877

Surface and Volume Properties
Accessible surface: 473.751	Positive charged surface: 238.374	Negative charged surface: 235.378	Volume: 233.125
Hydrophobic surface: 435.375	Hydrophilic surface: 38.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.